(2S)-1-[2,2-difluoroethyl(methyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid

C9H14F2N2O4 — CID 104871074

IUPAC(2S)-1-[2,2-difluoroethyl(methyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCN(CC(F)F)C(=O)N1CC(O)C[C@H]1C(=O)O
InChIInChI=1S/C9H14F2N2O4/c1-12(4-7(10)11)9(17)13-3-5(14)2-6(13)8(15)16/h5-7,14H,2-4H2,1H3,(H,15,16)/t5?,6-/m0/s1
InChIKeyRTJCRTRCVQZEAW-GDVGLLTNSA-N
MW252.22 g/mol
LogP-0.18
Rot. Bonds3

About (2S)-1-[2,2-difluoroethyl(methyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid

(2S)-1-[2,2-difluoroethyl(methyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 104871074) has the molecular formula C9H14F2N2O4 and a molecular weight of 252.22 g/mol. Its IUPAC name is (2S)-1-[2,2-difluoroethyl(methyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2,2-difluoroethyl(methyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID104871074
Molecular FormulaC9H14F2N2O4
Molecular Weight252.22 g/mol
Exact Mass252.09
IUPAC Name(2S)-1-[2,2-difluoroethyl(methyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCN(CC(F)F)C(=O)N1CC(O)C[C@H]1C(=O)O
InChIInChI=1S/C9H14F2N2O4/c1-12(4-7(10)11)9(17)13-3-5(14)2-6(13)8(15)16/h5-7,14H,2-4H2,1H3,(H,15,16)/t5?,6-/m0/s1
InChIKeyRTJCRTRCVQZEAW-GDVGLLTNSA-N
XLogP-0.18
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.22
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,4S)-4-hydroxy-1-[methyl(2-methylpropyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 64713208
(2R,4R)-1-[2-cyanopropyl(methyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 78999987
(2S,4R)-1-[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 63841664
(2S,4S)-1-[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 107481789
(2S,4R)-1-[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 107481618
(2S)-1-[butyl(methyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 61184805
(2R,4R)-1-[butyl(methyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 78999862
(2S,4R)-1-(dimethylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 63841662
4-hydroxy-1-[2-methoxyethyl(methyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61428576
(2S,4S)-4-hydroxy-1-[methyl(2-methylsulfonylethyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 79865146
(2S)-4-hydroxy-1-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61440062
(2R,4R)-1-[butan-2-yl(methyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 78999436

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2,2-difluoroethyl(methyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[2,2-difluoroethyl(methyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 104871074) is (2S)-1-[2,2-difluoroethyl(methyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2,2-difluoroethyl(methyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2,2-difluoroethyl(methyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid is CN(CC(F)F)C(=O)N1CC(O)C[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[2,2-difluoroethyl(methyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is RTJCRTRCVQZEAW-GDVGLLTNSA-N. The full InChI is InChI=1S/C9H14F2N2O4/c1-12(4-7(10)11)9(17)13-3-5(14)2-6(13)8(15)16/h5-7,14H,2-4H2,1H3,(H,15,16)/t5?,6-/m0/s1.
What are the key properties of (2S)-1-[2,2-difluoroethyl(methyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
(2S)-1-[2,2-difluoroethyl(methyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 252.22 g/mol, XLogP of -0.18, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2,2-difluoroethyl(methyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 104871074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).